FMO DATABASE

FMODB ID: ZV21N

Calculation Name: 3UKN-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UKN

Chain ID: C

ChEMBL ID:

UniProt ID: A8WHX9

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2172163.756762
FMO2-HF: Nuclear repulsion	2094085.000972
FMO2-HF: Total energy	-78078.75579
FMO2-MP2: Total energy	-78305.493179

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:549:ARG)

Summations of interaction energy for fragment #1(C:549:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-75.739	-73.324	21.075	-11.352	-12.138	-0.114

Interaction energy analysis for fragmet #1(C:549:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.938

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	551	LEU	0	0.045	0.026	3.893	2.105	3.477	-0.013	-0.643	-0.717	0.002
4	C	552	TYR	0	0.029	0.035	6.583	2.614	2.614	0.000	0.000	0.000	0.000
5	C	553	HIS	0	0.028	0.016	4.517	2.575	2.675	-0.001	-0.005	-0.093	0.000
6	C	554	THR	0	-0.018	-0.023	4.720	1.258	1.337	-0.001	-0.004	-0.074	0.000
7	C	555	ARG	1	0.842	0.907	6.898	22.343	22.343	0.000	0.000	0.000	0.000
8	C	556	THR	0	-0.024	-0.021	9.930	2.017	2.017	0.000	0.000	0.000	0.000
9	C	557	LYS	1	0.810	0.885	8.873	18.273	18.273	0.000	0.000	0.000	0.000
10	C	558	ASP	-1	-0.828	-0.893	10.968	-18.254	-18.254	0.000	0.000	0.000	0.000
11	C	559	LEU	0	0.003	0.005	12.935	1.081	1.081	0.000	0.000	0.000	0.000
12	C	560	LYS	1	0.943	0.965	13.125	16.579	16.579	0.000	0.000	0.000	0.000
13	C	561	ASP	-1	-0.789	-0.874	14.643	-14.150	-14.150	0.000	0.000	0.000	0.000
14	C	562	PHE	0	0.021	0.016	16.739	0.657	0.657	0.000	0.000	0.000	0.000
15	C	563	ILE	0	0.003	-0.004	18.637	0.625	0.625	0.000	0.000	0.000	0.000
16	C	564	ARG	1	0.886	0.940	16.917	13.470	13.470	0.000	0.000	0.000	0.000
17	C	565	VAL	0	-0.026	-0.025	19.813	0.519	0.519	0.000	0.000	0.000	0.000
18	C	566	HIS	0	-0.016	-0.005	22.441	0.575	0.575	0.000	0.000	0.000	0.000
19	C	567	ARG	1	0.838	0.924	24.389	10.238	10.238	0.000	0.000	0.000	0.000
20	C	568	LEU	0	0.041	0.026	23.771	0.284	0.284	0.000	0.000	0.000	0.000
21	C	569	PRO	0	0.029	0.026	25.081	-0.188	-0.188	0.000	0.000	0.000	0.000
22	C	570	LYS	1	0.969	0.967	22.352	10.973	10.973	0.000	0.000	0.000	0.000
23	C	571	ALA	0	0.024	0.005	25.291	-0.244	-0.244	0.000	0.000	0.000	0.000
24	C	572	LEU	0	-0.012	-0.004	25.515	-0.022	-0.022	0.000	0.000	0.000	0.000
25	C	573	ALA	0	0.043	0.013	21.622	-0.274	-0.274	0.000	0.000	0.000	0.000
26	C	574	GLN	0	-0.008	0.003	21.216	-0.379	-0.379	0.000	0.000	0.000	0.000
27	C	575	ARG	1	0.977	0.987	22.259	9.135	9.135	0.000	0.000	0.000	0.000
28	C	576	MET	0	-0.015	0.004	20.616	-0.068	-0.068	0.000	0.000	0.000	0.000
29	C	577	LEU	0	0.001	-0.004	16.054	-0.490	-0.490	0.000	0.000	0.000	0.000
30	C	578	GLU	-1	-0.814	-0.899	18.217	-13.104	-13.104	0.000	0.000	0.000	0.000
31	C	579	CYS	0	-0.014	0.004	20.809	-0.045	-0.045	0.000	0.000	0.000	0.000
32	C	580	PHE	0	-0.024	-0.015	12.038	-0.103	-0.103	0.000	0.000	0.000	0.000
33	C	581	GLN	0	-0.014	-0.017	16.212	-1.266	-1.266	0.000	0.000	0.000	0.000
34	C	582	THR	0	-0.024	-0.025	17.236	-0.254	-0.254	0.000	0.000	0.000	0.000
35	C	583	THR	0	-0.041	-0.023	19.147	0.298	0.298	0.000	0.000	0.000	0.000
36	C	584	TRP	0	-0.048	-0.015	10.006	0.409	0.409	0.000	0.000	0.000	0.000
37	C	585	SER	0	-0.006	-0.011	15.343	0.123	0.123	0.000	0.000	0.000	0.000
38	C	586	VAL	0	0.020	0.022	10.154	0.041	0.041	0.000	0.000	0.000	0.000
39	C	587	ASN	0	0.003	-0.002	12.683	-0.247	-0.247	0.000	0.000	0.000	0.000
40	C	588	ASN	0	-0.059	-0.046	15.556	0.312	0.312	0.000	0.000	0.000	0.000
41	C	589	GLY	0	0.014	0.006	12.920	0.754	0.754	0.000	0.000	0.000	0.000
42	C	590	ILE	0	-0.015	0.005	10.663	-1.193	-1.193	0.000	0.000	0.000	0.000
43	C	591	ASP	-1	-0.771	-0.843	8.535	-22.654	-22.654	0.000	0.000	0.000	0.000
44	C	592	VAL	0	-0.024	-0.024	10.547	-0.142	-0.142	0.000	0.000	0.000	0.000
45	C	593	SER	0	-0.038	-0.035	11.394	0.947	0.947	0.000	0.000	0.000	0.000
46	C	594	GLU	-1	-0.761	-0.874	13.811	-16.586	-16.586	0.000	0.000	0.000	0.000
47	C	595	LEU	0	-0.014	-0.018	11.671	0.876	0.876	0.000	0.000	0.000	0.000
48	C	596	LEU	0	0.041	0.032	15.192	0.356	0.356	0.000	0.000	0.000	0.000
49	C	597	LYS	1	0.800	0.902	18.053	14.533	14.533	0.000	0.000	0.000	0.000
50	C	598	ASP	-1	-0.889	-0.951	20.569	-12.434	-12.434	0.000	0.000	0.000	0.000
51	C	599	PHE	0	-0.036	-0.010	18.451	0.286	0.286	0.000	0.000	0.000	0.000
52	C	600	PRO	0	0.026	0.012	23.059	0.178	0.178	0.000	0.000	0.000	0.000
53	C	601	ASP	-1	-0.838	-0.942	24.360	-13.421	-13.421	0.000	0.000	0.000	0.000
54	C	602	GLU	-1	-0.918	-0.949	23.863	-11.876	-11.876	0.000	0.000	0.000	0.000
55	C	603	LEU	0	0.002	0.003	20.606	-0.371	-0.371	0.000	0.000	0.000	0.000
56	C	604	ARG	1	0.817	0.906	19.711	13.633	13.633	0.000	0.000	0.000	0.000
57	C	605	ALA	0	0.011	-0.001	19.133	-0.941	-0.941	0.000	0.000	0.000	0.000
58	C	606	ASP	-1	-0.871	-0.943	19.681	-15.966	-15.966	0.000	0.000	0.000	0.000
59	C	607	ILE	0	0.009	0.009	14.514	-1.001	-1.001	0.000	0.000	0.000	0.000
60	C	608	ALA	0	0.015	0.008	14.943	-1.325	-1.325	0.000	0.000	0.000	0.000
61	C	609	MET	0	-0.064	-0.027	15.811	-0.299	-0.299	0.000	0.000	0.000	0.000
62	C	610	HIS	0	-0.056	-0.007	13.457	-0.115	-0.115	0.000	0.000	0.000	0.000
63	C	611	LEU	0	-0.078	-0.026	9.787	-2.660	-2.660	0.000	0.000	0.000	0.000
64	C	612	ASN	0	-0.021	-0.025	10.691	1.985	1.985	0.000	0.000	0.000	0.000
65	C	613	LYS	1	0.878	0.944	7.816	31.593	31.593	0.000	0.000	0.000	0.000
66	C	614	GLU	-1	-0.742	-0.860	6.875	-36.867	-36.867	0.000	0.000	0.000	0.000
67	C	615	LEU	0	-0.026	-0.003	10.363	1.800	1.800	0.000	0.000	0.000	0.000
68	C	616	LEU	0	-0.046	-0.034	12.279	1.455	1.455	0.000	0.000	0.000	0.000
69	C	617	GLN	0	-0.070	-0.038	12.237	1.165	1.165	0.000	0.000	0.000	0.000
70	C	618	LEU	0	-0.036	0.008	14.073	0.548	0.548	0.000	0.000	0.000	0.000
71	C	619	PRO	0	0.091	0.029	17.347	0.275	0.275	0.000	0.000	0.000	0.000
72	C	620	LEU	0	-0.012	0.028	19.954	0.468	0.468	0.000	0.000	0.000	0.000
73	C	621	PHE	0	-0.063	-0.029	16.916	0.294	0.294	0.000	0.000	0.000	0.000
74	C	622	GLU	-1	-0.926	-0.945	20.653	-12.241	-12.241	0.000	0.000	0.000	0.000
75	C	623	SER	0	-0.011	-0.018	22.967	0.303	0.303	0.000	0.000	0.000	0.000
76	C	624	ALA	0	-0.049	-0.011	21.554	0.351	0.351	0.000	0.000	0.000	0.000
77	C	625	SER	0	0.014	-0.020	23.614	-0.194	-0.194	0.000	0.000	0.000	0.000
78	C	626	ARG	1	0.903	0.938	22.886	12.664	12.664	0.000	0.000	0.000	0.000
79	C	627	GLY	0	0.026	0.020	23.223	-0.403	-0.403	0.000	0.000	0.000	0.000
80	C	628	CYS	0	-0.016	0.019	22.311	-0.606	-0.606	0.000	0.000	0.000	0.000
81	C	629	LEU	0	0.061	0.025	18.088	-0.751	-0.751	0.000	0.000	0.000	0.000
82	C	630	ARG	1	0.864	0.932	15.706	16.816	16.816	0.000	0.000	0.000	0.000
83	C	631	SER	0	0.029	0.006	17.797	-0.693	-0.693	0.000	0.000	0.000	0.000
84	C	632	LEU	0	0.001	-0.006	16.540	-0.525	-0.525	0.000	0.000	0.000	0.000
85	C	633	SER	0	-0.051	-0.038	13.572	-1.349	-1.349	0.000	0.000	0.000	0.000
86	C	634	LEU	0	-0.002	0.001	12.840	-2.045	-2.045	0.000	0.000	0.000	0.000
87	C	635	ILE	0	-0.061	-0.022	14.122	-0.396	-0.396	0.000	0.000	0.000	0.000
88	C	636	ILE	0	-0.022	0.008	9.250	-0.341	-0.341	0.000	0.000	0.000	0.000
89	C	637	LYS	1	0.775	0.893	8.592	21.460	21.460	0.000	0.000	0.000	0.000
90	C	638	THR	0	0.031	0.001	4.046	-0.862	-0.515	0.000	-0.038	-0.308	0.000
91	C	639	SER	0	-0.052	-0.036	4.045	3.145	3.372	-0.001	-0.036	-0.192	0.000
92	C	640	PHE	0	-0.007	0.004	2.233	-2.963	-1.177	3.441	-1.699	-3.527	-0.009
93	C	641	CYS	0	-0.047	-0.027	4.083	4.512	4.623	0.002	-0.056	-0.058	0.000
94	C	642	ALA	0	0.055	0.016	7.371	-0.593	-0.593	0.000	0.000	0.000	0.000
95	C	643	PRO	0	0.003	-0.016	9.699	0.617	0.617	0.000	0.000	0.000	0.000
96	C	644	GLY	0	0.012	0.019	13.113	1.230	1.230	0.000	0.000	0.000	0.000
97	C	645	GLU	-1	-0.840	-0.901	9.264	-25.586	-25.586	0.000	0.000	0.000	0.000
98	C	646	PHE	0	0.018	0.004	13.269	-0.157	-0.157	0.000	0.000	0.000	0.000
99	C	647	LEU	0	0.028	0.014	11.311	-0.842	-0.842	0.000	0.000	0.000	0.000
100	C	648	ILE	0	-0.009	-0.019	14.023	0.116	0.116	0.000	0.000	0.000	0.000
101	C	649	ARG	1	0.827	0.908	17.681	14.883	14.883	0.000	0.000	0.000	0.000
102	C	650	GLN	0	0.033	0.024	21.087	0.244	0.244	0.000	0.000	0.000	0.000
103	C	651	GLY	0	0.025	0.019	24.423	0.439	0.439	0.000	0.000	0.000	0.000
104	C	652	ASP	-1	-0.782	-0.868	19.924	-14.175	-14.175	0.000	0.000	0.000	0.000
105	C	653	ALA	0	-0.039	-0.012	22.934	0.208	0.208	0.000	0.000	0.000	0.000
106	C	654	LEU	0	0.032	0.021	19.009	-0.516	-0.516	0.000	0.000	0.000	0.000
107	C	655	GLN	0	-0.020	-0.006	17.064	0.290	0.290	0.000	0.000	0.000	0.000
108	C	656	ALA	0	-0.036	-0.026	14.863	-0.082	-0.082	0.000	0.000	0.000	0.000
109	C	657	ILE	0	0.026	0.034	15.983	0.833	0.833	0.000	0.000	0.000	0.000
110	C	658	TYR	0	-0.023	-0.043	11.949	-1.522	-1.522	0.000	0.000	0.000	0.000
111	C	659	PHE	0	0.066	0.036	9.240	1.184	1.184	0.000	0.000	0.000	0.000
112	C	660	VAL	0	0.018	0.012	9.370	-3.540	-3.540	0.000	0.000	0.000	0.000
113	C	661	CYS	0	-0.008	0.008	5.546	1.019	1.019	0.000	0.000	0.000	0.000
114	C	662	SER	0	-0.062	-0.046	5.790	1.837	1.837	0.000	0.000	0.000	0.000
115	C	663	GLY	0	0.065	0.022	8.336	-0.963	-0.963	0.000	0.000	0.000	0.000
116	C	664	SER	0	-0.031	-0.025	10.487	1.516	1.516	0.000	0.000	0.000	0.000
117	C	665	MET	0	-0.005	-0.005	10.945	-0.668	-0.668	0.000	0.000	0.000	0.000
118	C	666	GLU	-1	-0.769	-0.871	15.246	-13.994	-13.994	0.000	0.000	0.000	0.000
119	C	667	VAL	0	0.012	0.005	18.510	-0.577	-0.577	0.000	0.000	0.000	0.000
120	C	668	LEU	0	0.015	0.007	20.980	0.643	0.643	0.000	0.000	0.000	0.000
121	C	669	LYS	1	0.863	0.932	23.771	10.522	10.522	0.000	0.000	0.000	0.000
122	C	670	ASP	-1	-0.880	-0.934	26.878	-10.115	-10.115	0.000	0.000	0.000	0.000
123	C	671	ASN	0	-0.027	-0.028	27.039	-0.142	-0.142	0.000	0.000	0.000	0.000
124	C	672	THR	0	-0.011	-0.011	26.666	-0.386	-0.386	0.000	0.000	0.000	0.000
125	C	673	VAL	0	-0.017	-0.010	23.635	0.196	0.196	0.000	0.000	0.000	0.000
126	C	674	LEU	0	-0.033	0.002	24.489	0.408	0.408	0.000	0.000	0.000	0.000
127	C	675	ALA	0	-0.004	-0.006	21.721	0.142	0.142	0.000	0.000	0.000	0.000
128	C	676	ILE	0	-0.015	-0.015	18.613	-0.218	-0.218	0.000	0.000	0.000	0.000
129	C	677	LEU	0	-0.020	0.003	15.826	0.292	0.292	0.000	0.000	0.000	0.000
130	C	678	GLY	0	0.018	-0.015	13.438	-0.488	-0.488	0.000	0.000	0.000	0.000
131	C	679	LYS	1	0.851	0.918	8.637	29.969	29.969	0.000	0.000	0.000	0.000
132	C	680	GLY	0	0.031	0.024	12.143	-0.800	-0.800	0.000	0.000	0.000	0.000
133	C	681	ASP	-1	-0.773	-0.843	14.196	-17.123	-17.123	0.000	0.000	0.000	0.000
134	C	682	LEU	0	0.003	-0.001	13.864	-1.922	-1.922	0.000	0.000	0.000	0.000
135	C	683	ILE	0	0.000	-0.003	14.285	1.157	1.157	0.000	0.000	0.000	0.000
136	C	684	GLY	0	0.029	-0.003	16.847	-0.833	-0.833	0.000	0.000	0.000	0.000
137	C	685	SER	0	-0.033	-0.021	19.557	0.702	0.702	0.000	0.000	0.000	0.000
138	C	686	ASP	-1	-0.796	-0.882	23.240	-11.439	-11.439	0.000	0.000	0.000	0.000
139	C	687	SER	0	0.053	0.022	26.040	0.011	0.011	0.000	0.000	0.000	0.000
140	C	688	LEU	0	-0.035	-0.009	21.641	0.121	0.121	0.000	0.000	0.000	0.000
141	C	689	THR	0	-0.027	-0.027	25.739	-0.057	-0.057	0.000	0.000	0.000	0.000
142	C	690	LYS	1	0.865	0.906	28.659	10.728	10.728	0.000	0.000	0.000	0.000
143	C	691	GLU	-1	-0.706	-0.834	29.085	-10.331	-10.331	0.000	0.000	0.000	0.000
144	C	692	GLN	0	0.061	0.021	24.964	-0.007	-0.007	0.000	0.000	0.000	0.000
145	C	693	VAL	0	-0.055	-0.022	27.879	0.163	0.163	0.000	0.000	0.000	0.000
146	C	694	ILE	0	-0.022	0.003	24.103	-0.434	-0.434	0.000	0.000	0.000	0.000
147	C	695	LYS	1	0.871	0.937	24.783	10.686	10.686	0.000	0.000	0.000	0.000
148	C	696	THR	0	0.015	0.002	21.189	0.251	0.251	0.000	0.000	0.000	0.000
149	C	697	ASN	0	-0.004	-0.003	24.421	-0.127	-0.127	0.000	0.000	0.000	0.000
150	C	698	ALA	0	0.040	0.024	23.481	0.427	0.427	0.000	0.000	0.000	0.000
151	C	699	ASN	0	-0.028	-0.024	21.044	-0.456	-0.456	0.000	0.000	0.000	0.000
152	C	700	VAL	0	0.001	0.004	15.716	0.093	0.093	0.000	0.000	0.000	0.000
153	C	701	LYS	1	0.854	0.917	15.660	14.908	14.908	0.000	0.000	0.000	0.000
154	C	702	ALA	0	0.010	0.012	11.740	-0.007	-0.007	0.000	0.000	0.000	0.000
155	C	703	LEU	0	-0.005	0.009	13.734	0.982	0.982	0.000	0.000	0.000	0.000
156	C	704	THR	0	-0.038	-0.024	11.536	0.655	0.655	0.000	0.000	0.000	0.000
157	C	705	TYR	0	0.014	0.013	7.440	-0.334	-0.334	0.000	0.000	0.000	0.000
158	C	706	CYS	0	-0.045	-0.003	7.655	1.295	1.295	0.000	0.000	0.000	0.000
159	C	707	ASP	-1	-0.854	-0.912	1.749	-125.856	-127.553	17.649	-8.860	-7.092	-0.107
160	C	708	LEU	0	-0.009	-0.001	4.701	6.216	6.306	-0.001	-0.011	-0.077	0.000
161	C	709	GLN	0	-0.001	-0.029	5.382	-1.559	-1.559	0.000	0.000	0.000	0.000
162	C	710	TYR	0	0.016	0.000	7.702	4.079	4.079	0.000	0.000	0.000	0.000
163	C	711	ILE	0	0.040	0.033	11.519	-0.572	-0.572	0.000	0.000	0.000	0.000
164	C	712	SER	0	0.008	0.000	14.651	1.402	1.402	0.000	0.000	0.000	0.000
165	C	713	LEU	0	0.038	0.000	16.461	0.441	0.441	0.000	0.000	0.000	0.000
166	C	714	LYS	1	0.821	0.918	17.821	16.304	16.304	0.000	0.000	0.000	0.000
167	C	715	GLY	0	0.043	0.023	18.602	0.511	0.511	0.000	0.000	0.000	0.000
168	C	716	LEU	0	0.035	0.017	18.839	0.294	0.294	0.000	0.000	0.000	0.000
169	C	717	ARG	1	0.872	0.939	20.565	11.914	11.914	0.000	0.000	0.000	0.000
170	C	718	GLU	-1	-0.831	-0.876	22.443	-11.518	-11.518	0.000	0.000	0.000	0.000
171	C	719	VAL	0	0.038	0.008	20.185	0.460	0.460	0.000	0.000	0.000	0.000
172	C	720	LEU	0	-0.025	-0.009	23.258	0.485	0.485	0.000	0.000	0.000	0.000
173	C	721	ARG	1	0.768	0.841	25.491	11.984	11.984	0.000	0.000	0.000	0.000
174	C	722	LEU	0	-0.012	0.008	25.061	0.402	0.402	0.000	0.000	0.000	0.000
175	C	723	TYR	0	0.020	0.012	24.299	0.232	0.232	0.000	0.000	0.000	0.000
176	C	724	PRO	0	0.020	0.005	27.658	-0.122	-0.122	0.000	0.000	0.000	0.000
177	C	725	GLU	-1	-0.826	-0.899	28.747	-10.892	-10.892	0.000	0.000	0.000	0.000
178	C	726	TYR	0	0.021	-0.006	21.888	-0.062	-0.062	0.000	0.000	0.000	0.000
179	C	727	ALA	0	0.006	-0.004	26.246	-0.128	-0.128	0.000	0.000	0.000	0.000
180	C	728	GLN	0	-0.029	-0.016	27.291	-0.010	-0.010	0.000	0.000	0.000	0.000
181	C	729	LYS	1	0.899	0.966	27.491	10.523	10.523	0.000	0.000	0.000	0.000
182	C	730	PHE	0	0.020	0.009	20.003	-0.103	-0.103	0.000	0.000	0.000	0.000
183	C	731	VAL	0	-0.034	-0.035	24.971	-0.188	-0.188	0.000	0.000	0.000	0.000
184	C	732	SER	0	-0.067	-0.057	27.102	0.052	0.052	0.000	0.000	0.000	0.000
185	C	733	GLU	-1	-0.888	-0.941	26.636	-10.711	-10.711	0.000	0.000	0.000	0.000
186	C	734	ILE	0	-0.047	-0.011	22.111	-0.427	-0.427	0.000	0.000	0.000	0.000
187	C	735	GLN	0	-0.067	-0.061	23.165	-0.543	-0.543	0.000	0.000	0.000	0.000
188	C	736	HIS	0	-0.012	0.003	24.952	0.028	0.028	0.000	0.000	0.000	0.000
189	C	737	ASP	-1	-0.843	-0.923	19.385	-16.020	-16.020	0.000	0.000	0.000	0.000
190	C	738	LEU	0	-0.069	-0.024	19.385	-0.923	-0.923	0.000	0.000	0.000	0.000
191	C	739	THR	0	-0.020	-0.035	18.553	0.573	0.573	0.000	0.000	0.000	0.000
192	C	740	TYR	0	-0.029	-0.036	19.842	0.534	0.534	0.000	0.000	0.000	0.000
193	C	741	ASN	0	0.039	0.019	20.861	-0.542	-0.542	0.000	0.000	0.000	0.000
194	C	742	LEU	0	0.013	0.009	19.373	0.369	0.369	0.000	0.000	0.000	0.000
195	C	743	ARG	1	0.873	0.929	23.836	10.708	10.708	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:549:ARG)